14JTT_JTT_A_409
2  RCSB PDB12061713133D
3Coordinates from PDB:4JTT:A:409 Model:1 without hydrogens
4 20 22  0  0  0  0            999 V2000
5  -32.1510   -4.3650    3.8880   O 0  0  0  0  0  0  0  0  0  0  0  0
6  -31.7890   -3.9060    2.8150   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -31.6520   -2.4260    2.6850   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -30.1480   -1.7290    2.2020   S 0  0  0  0  0  0  0  0  0  0  0  0
9  -32.6630   -1.3530    2.8950   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -34.0870   -1.5900    3.3200   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -32.1090   -0.1170    2.6590   N 0  0  0  0  0  0  0  0  0  0  0  0
12  -30.7950   -0.1230    2.2820   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -29.8170    0.9690    1.9310   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -31.4830   -4.6460    1.7450   N 0  0  0  0  0  0  0  0  0  0  0  0
15  -31.5130   -6.0510    1.6510   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -31.2690   -6.8640    2.7640   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -31.2730   -8.2530    2.6790   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -31.4980   -8.8580    1.4490   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -31.7390   -8.0050    0.2600   C 0  0  0  0  0  0  0  0  0  0  0  0
20  -31.7300   -6.6220    0.3980   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -31.4980  -10.2400    1.3120   C 0  0  0  0  0  0  0  0  0  0  0  0
22  -31.7250  -10.8010    0.0580   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -31.9530   -9.9980   -1.0570   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -31.9590   -8.6070   -0.9700   C 0  0  0  0  0  0  0  0  0  0  0  0
25 19 20  2  0  0  0  0
26 19 18  1  0  0  0  0
27 20 15  1  0  0  0  0
28 18 17  2  0  0  0  0
29 15 16  2  0  0  0  0
30 15 14  1  0  0  0  0
31 16 11  1  0  0  0  0
32 17 14  1  0  0  0  0
33 14 13  2  0  0  0  0
34 11 10  1  0  0  0  0
35 11 12  2  0  0  0  0
36 10  2  1  0  0  0  0
37  9  8  1  0  0  0  0
38  4  8  1  0  0  0  0
39  4  3  1  0  0  0  0
40  8  7  2  0  0  0  0
41  7  5  1  0  0  0  0
42 13 12  1  0  0  0  0
43  3  2  1  0  0  0  0
44  3  5  2  0  0  0  0
45  2  1  2  0  0  0  0
46  5  6  1  0  0  0  0
47A    1
48O8
49A    2
50C1
51A    3
52C20
53A    4
54S21
55A    5
56C24
57A    6
58C26
59A    7
60N23
61A    8
62C22
63A    9
64C25
65A   10
66N9
67A   11
68C10
69A   12
70C11
71A   13
72C12
73A   14
74C13
75A   15
76C14
77A   16
78C15
79A   17
80C19
81A   18
82C18
83A   19
84C17
85A   20
86C16
87M  END
88>  <InstanceId>
894JTT_JTT_A_409
90
91>  <ChemCompId>
92JTT
93
94>  <PdbId>
954JTT
96
97>  <ChainId>
98A
99
100>  <ResidueNumber>
101409
102
103>  <InsertionCode>
104
105
106>  <Model>
1071
108
109>  <AltIds>
110
111
112>  <MissingHeavyAtoms>
1130
114
115>  <ObservedFormula>
116C16 N2 O S
117
118>  <Name>
1192,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
120
121>  <SystematicName>
1222,4-dimethyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide
123
124>  <Synonyms>
125
126
127>  <Type>
128NON-POLYMER
129
130>  <Formula>
131C16 H14 N2 O S
132
133>  <MolecularWeight>
134282.36
135
136>  <ModifiedDate>
1372014-03-21
138
139>  <Parent>
140
141
142>  <OneLetterCode>
143
144
145>  <SubcomponentList>
146
147
148>  <AmbiguousFlag>
149N
150
151>  <InChI>
152InChI=1S/C16H14N2OS/c1-10-15(20-11(2)17-10)16(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,18,19)
153
154>  <InChIKey>
155CXTLAWSTWSPWGT-UHFFFAOYSA-N
156
157>  <SMILES>
158Cc1c(sc(n1)C)C(=O)Nc2ccc3ccccc3c2
159
160$$$$
161